The development of shampoo and cleansing formulations in cosmetics is at a crossroads due to consumer demands for better performing, more natural products and also the strong commitment of cosmetic companies to improve the sustainability of cosmetic products. In order to go beyond traditional formulations, it is of great importance to clearly establish the science behind cleansing technologies and appreciate the specificity of cleansing biological surfaces such as hair and skin. In this review, we present recent advances in our knowledge of the physicochemical properties of the hair surface from both an experimental and a theoretical point of view. We discuss the opportunities and challenges that newer, sustainable formulations bring compared to petroleum-based ingredients. The inevitable evolution towards more bio-based, eco-friendly ingredients and sustainable formulations requires a complete rethink of many well-known physicochemical principles. The pivotal role of digital sciences and modelling in the understanding and conception of new ingredients and formulations is discussed. We describe recent numerical approaches that take into account the specificities of the hair surface in terms of structuration, different methods that study the adsorption of formulation ingredients and finally the success of new data-driven approaches. We conclude with practical examples on current formulation efforts incorporating bio-surfactants, controlling foaming and searching for new rheological properties.